First-Principles Theoretical Modeling of Nanotube Growth View Full Text


Ontology type: schema:Chapter     


Chapter Info

DATE

2001

AUTHORS

Jean-Christophe Charlier , Xavier Blase , Alessandro De Vita , Roberto Car

ABSTRACT

The growth of carbon (C) and boron nitride (BN) nanotubes cannot be directly observed and the underlying microscopic mechanism is a controversial subject. Here we report on the results of first-principles dynamical simulations of both single-and double-walled carbon nanotube edges. We find that the open end of carbon single-walled nanotubes (SWNTs) spontaneously closes by forming a graphitic dome in the 2500-3000 K temperature range of synthesis experiments. On the other hand, “lip-lip” interactions, consisting of chemical bonding between the edges of adjacent coaxial tubes, trap the end of the double-walled carbon nanotube into a metastable energy minimum, preventing dome closure. The resulting end geometry is highly chemically active, and can easily accommodate incoming carbon fragments, thus allowing for growth by chemisorption from the vapour phase. Electron microscopy observations and electron diffraction patterns reveal that B doping considerably increases the length of carbon tubes and leads to a remarkable preferred “zigzag” chirality. These findings are corroborated by first-principles static calculations and dynamical simulations which indicate that, in the “zigzag” geometry, B atoms act as surfactant during growth preventing tube closure. This mechanism does not extend to “armchair” tubes suggesting a helicity selection during growth. The growth mechanisms of boron nitride SWNTs are studied as well and compared to the case of pure carbon tubes. In the experimental conditions of temperature, the behavior of growing BN nanotubes strongly depends on the nanotube network helicity. In particular, we find that open-ended “zigzag” tubes close rapidly into an amorphous like tip, preventing further growth. In the case of “armchair” tubes, the formation of squares traps the tip into a flat cap presenting a large central even-member ring. This structure is metastable and able to revert to a growing hexagonal framework by incorporation of incoming atoms. These findings are directly related to frustration effects, namely that B-N bonds are energetically favored over B-B and N-N bonds. More... »

PAGES

149-170

Book

TITLE

Carbon Filaments and Nanotubes: Common Origins, Differing Applications?

ISBN

978-0-7923-6908-0
978-94-010-0777-1

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/978-94-010-0777-1_10

DOI

http://dx.doi.org/10.1007/978-94-010-0777-1_10

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1034379665


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43 schema:description The growth of carbon (C) and boron nitride (BN) nanotubes cannot be directly observed and the underlying microscopic mechanism is a controversial subject. Here we report on the results of first-principles dynamical simulations of both single-and double-walled carbon nanotube edges. We find that the open end of carbon single-walled nanotubes (SWNTs) spontaneously closes by forming a graphitic dome in the 2500-3000 K temperature range of synthesis experiments. On the other hand, “lip-lip” interactions, consisting of chemical bonding between the edges of adjacent coaxial tubes, trap the end of the double-walled carbon nanotube into a metastable energy minimum, preventing dome closure. The resulting end geometry is highly chemically active, and can easily accommodate incoming carbon fragments, thus allowing for growth by chemisorption from the vapour phase. Electron microscopy observations and electron diffraction patterns reveal that B doping considerably increases the length of carbon tubes and leads to a remarkable preferred “zigzag” chirality. These findings are corroborated by first-principles static calculations and dynamical simulations which indicate that, in the “zigzag” geometry, B atoms act as surfactant during growth preventing tube closure. This mechanism does not extend to “armchair” tubes suggesting a helicity selection during growth. The growth mechanisms of boron nitride SWNTs are studied as well and compared to the case of pure carbon tubes. In the experimental conditions of temperature, the behavior of growing BN nanotubes strongly depends on the nanotube network helicity. In particular, we find that open-ended “zigzag” tubes close rapidly into an amorphous like tip, preventing further growth. In the case of “armchair” tubes, the formation of squares traps the tip into a flat cap presenting a large central even-member ring. This structure is metastable and able to revert to a growing hexagonal framework by incorporation of incoming atoms. These findings are directly related to frustration effects, namely that B-N bonds are energetically favored over B-B and N-N bonds.
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